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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL15841
CHEMBL15841
Compound Name ETHYLPARABEN
ChEMBL Synonyms ETHYLPARABEN | E214 | ETHYL HYDROXYBENZOATE | ETHYL PARAHYDROXYBENZOATE
Max Phase 0
Trade Names
Molecular Formula C9H10O3

Additional synonyms for CHEMBL15841 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ccc(O)cc1
Standard InChI InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2, ...
Download InChI
Standard InChI Key NUVBSKCKDOMJSU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL15841

Molecule Features

CHEMBL15841 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ETHYLPARABEN
The Cochrane Collaboration ETHYLPARABEN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL15841. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.968
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.956
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.953
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.883
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.852
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.826
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.734
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.733
CHEMBL2392 DNA polymerase beta Homo sapiens 0.730
CHEMBL242 Estrogen receptor beta Homo sapiens 0.727
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.603
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.585
CHEMBL299 Protein kinase C alpha Homo sapiens 0.563
CHEMBL5514 Huntingtin Homo sapiens 0.556
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.546
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.491
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.488
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.362
CHEMBL3616 Protein kinase C eta Homo sapiens 0.350
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.292



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.959
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.921
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.909
CHEMBL2693 Cystinyl aminopeptidase Homo sapiens 0.901
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.877
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.852
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.849
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.844
CHEMBL3318 Tyrosinase Agaricus bisporus 0.781
CHEMBL242 Estrogen receptor beta Homo sapiens 0.755
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.617
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.608
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.583
CHEMBL299 Protein kinase C alpha Homo sapiens 0.533
CHEMBL2392 DNA polymerase beta Homo sapiens 0.524
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.500
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.485
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.463
CHEMBL5514 Huntingtin Homo sapiens 0.448
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.438

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
166.2 166.063 1.57 2 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.31 - 2.39 2.34 1 12 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL15841. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE10 - ethyl hydroxybenzoate

ChemSpider ChemSpider:NUVBSKCKDOMJSU-UHFFFAOYSA-N
PubChem SID: 144205514 SID: 144210653 SID: 170465715 SID: 26754637 SID: 74198
Wikipedia Ethylparaben

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL15841



ACToR 120-47-8 9001-05-2
BindingDB 50428380
Brenda 119107 62701 54717
ChEBI 31575
ChemicalBook CB5119772
DrugCentral 4773
eMolecules 478729
EPA CompTox Dashboard DTXSID9022528
FDA SRS 14255EXE39
Human Metabolome Database HMDB0032573
IBM Patent System 6B30BB8B1DD0F20D75BD82BEDB1F89C7
Mcule MCULE-4906467392
Metabolights MTBLC31575
MolPort MolPort-000-869-422
Nikkaji J2.917C
NMRShiftDB 10024859
PDBe E4B
PubChem 8434
PubChem: Thomson Pharma 14772514
SureChEMBL SCHEMBL28368
ZINC ZINC000000001392

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NUVBSKCKDOMJSU-UHFFFAOYSA-N spacer
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